(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol

C23H36FN3O2 — CID 143899481

IUPAC(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
SMILESCC(C)N1CCC[C@H]1C(=O)N1CCCN(C2CCC2)CC1.Oc1ccc(F)cc1
InChIInChI=1S/C17H31N3O.C6H5FO/c1-14(2)20-11-4-8-16(20)17(21)19-10-5-9-18(12-13-19)15-6-3-7-15;7-5-1-3-6(8)4-2-5/h14-16H,3-13H2,1-2H3;1-4,8H/t16-;/m0./s1
InChIKeyFMYHXCNSUHPFBC-NTISSMGPSA-N
MW405.56 g/mol
LogP3.48
Rot. Bonds3

About (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol

(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol (PubChem CID 143899481) has the molecular formula C23H36FN3O2 and a molecular weight of 405.56 g/mol. Its IUPAC name is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol.

Molecular Properties

Compound Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
PubChem CID143899481
Molecular FormulaC23H36FN3O2
Molecular Weight405.56 g/mol
Exact Mass405.28
IUPAC Name(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol
SMILESCC(C)N1CCC[C@H]1C(=O)N1CCCN(C2CCC2)CC1.Oc1ccc(F)cc1
InChIInChI=1S/C17H31N3O.C6H5FO/c1-14(2)20-11-4-8-16(20)17(21)19-10-5-9-18(12-13-19)15-6-3-7-15;7-5-1-3-6(8)4-2-5/h14-16H,3-13H2,1-2H3;1-4,8H/t16-;/m0./s1
InChIKeyFMYHXCNSUHPFBC-NTISSMGPSA-N
XLogP3.48
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.56
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(2R)-2-(4-cyclopentyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;3-fluorophenol
CID 143899415
tert-butyl (2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidine-1-carboxylate;4-fluorobenzenethiol
CID 143899383
1-[(2S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 143899507
1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone;1H-pyridin-4-one
CID 143899398
4-chloro-3-methylphenol;1-[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 143899498
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-4-(4-fluorophenoxy)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 143899512
3-fluorophenol;1-[(2R)-2-[4-(oxan-4-yl)-1,4-diazepane-1-carbonyl]pyrrolidin-1-yl]ethanone
CID 143899445
(2R,4S)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidine-1-carboxylic acid
CID 69001026
[(2R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)pyrrolidin-1-yl]-cyclopropylmethanone
CID 143899480
1-[(2R,4R)-2-(4-cyclobutyl-1,4-diazepane-1-carbonyl)-4-[(4-fluorophenyl)methoxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 44599078
(2R)-1-(4-cyclohexylpiperazin-1-yl)-2-(4-fluorophenoxy)propan-1-one
CID 42561053
1-(4-cyclopentyl-1,4-diazepan-1-yl)-4-(4-fluorophenyl)butane-1,4-dione
CID 70754899

Frequently Asked Questions

What is the IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol?
The IUPAC name of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol (CID 143899481) is (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol.
What is the SMILES notation for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol?
The canonical SMILES for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol is CC(C)N1CCC[C@H]1C(=O)N1CCCN(C2CCC2)CC1.Oc1ccc(F)cc1.
What is the InChIKey of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol?
The InChIKey is FMYHXCNSUHPFBC-NTISSMGPSA-N. The full InChI is InChI=1S/C17H31N3O.C6H5FO/c1-14(2)20-11-4-8-16(20)17(21)19-10-5-9-18(12-13-19)15-6-3-7-15;7-5-1-3-6(8)4-2-5/h14-16H,3-13H2,1-2H3;1-4,8H/t16-;/m0./s1.
What are the key properties of (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol?
(4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol has a molecular weight of 405.56 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyclobutyl-1,4-diazepan-1-yl)-[(2S)-1-propan-2-ylpyrrolidin-2-yl]methanone;4-fluorophenol is sourced from PubChem (CID 143899481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).